Volume 18; Issue 16

Journal of Computational Chemistry

Volume 18; Issue 16

1

OPLS all-atom force field for carbohydrates

Damm, Wolfgang, Frontera, Antonio, Tirado-Rives, Julian, Jorgensen, William L.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 404 KB

english, 1997

2

Development of a novel genetic algorithm search method (GAP1.0) for exploring peptide conformational space

Jin, A. Y., Leung, F. Y., Weaver, D. F.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 260 KB

english, 1997

3

Molecular structure and binding energies of monosubstituted hexacarbonyls of chromium, molybdenum, and tungsten: Relativistic density functional study

Van W�llen, Christoph

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 147 KB

english, 1997

4

Catalytic and bulk solvent effects on proton transfer: Formamide as a case study

Adamo, Carlo, Cossi, Maurizio, Barone, Vincenzo

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 178 KB

english, 1997

5

Collective-variable Monte Carlo simulation of DNA

Gabb, H. A., Pr�vost, C., Bertucat, G., Robert, C. H., Lavery, R.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 251 KB

english, 1997

6

Theoretical study of binding of tetramethylammonium ion with aromatics

Pullman, A., Berthier, G., Savinelli, R.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 245 KB

english, 1997

7

Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations

Amat, Llu�s, Carb�-Dorca, Ramon

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 268 KB

english, 1997

8

Smoothing techniques of global optimization: Distance scaling method in searches for most stable Lennard-Jones atomic clusters

Pillardy, Jaros?aw, Piela, Lucjan

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 187 KB

english, 1997

9

Calculation of molecular vibrations: Selective scaling factors for semiempirical force constants

Grunenberg, J., Herges, R.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 238 KB

english, 1997

10

Hydrogen bonding properties of oxygen and nitrogen acceptors in aromatic heterocycles

Nobeli, I., Price, S. L., Lommerse, J. P. M., Taylor, R.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 374 KB

english, 1997

11

A theoretical study of bond energies in model Si-H-Cl molecules using density functional approaches for representing Si surface chemistry

Boehm, Randall C., Kress, Joel D., Martin, Richard L., Hay, P. Jeffrey

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 180 KB

english, 1997

12

Two-component multicanonical Monte Carlo method for effective conformation sampling

Higo, Junichi, Nakajima, Nobuyuki, Shirai, Hiroki, Kidera, Akinori, Nakamura, Haruki

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 213 KB

english, 1997

13

Additions and corrections: ?Force field calculations (MM3) on glyoxal, quinones, and related compounds,? N. L. Allinger and Y. Fan,J. Comput. Chem.,15: 251(1994)

Higo, Junichi, Nakajima, Nobuyuki, Shirai, Hiroki, Kidera, Akinori, Nakamura, Haruki

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 66 KB

english, 1997